4-(3-hydroxy-2-methylpropyl)sulfanyl-2-propan-2-yl-1H-pyrimidin-6-one

C11H18N2O2S — CID 114578909

IUPAC4-(3-hydroxy-2-methylpropyl)sulfanyl-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(CO)CSc1cc(=O)[nH]c(C(C)C)n1
InChIInChI=1S/C11H18N2O2S/c1-7(2)11-12-9(15)4-10(13-11)16-6-8(3)5-14/h4,7-8,14H,5-6H2,1-3H3,(H,12,13,15)
InChIKeyNJOHQXYHKQDHNL-UHFFFAOYSA-N
MW242.34 g/mol
LogP1.61
Rot. Bonds5

About 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-propan-2-yl-1H-pyrimidin-6-one

4-(3-hydroxy-2-methylpropyl)sulfanyl-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 114578909) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3-hydroxy-2-methylpropyl)sulfanyl-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID114578909
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Name4-(3-hydroxy-2-methylpropyl)sulfanyl-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(CO)CSc1cc(=O)[nH]c(C(C)C)n1
InChIInChI=1S/C11H18N2O2S/c1-7(2)11-12-9(15)4-10(13-11)16-6-8(3)5-14/h4,7-8,14H,5-6H2,1-3H3,(H,12,13,15)
InChIKeyNJOHQXYHKQDHNL-UHFFFAOYSA-N
XLogP1.61
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxy-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidin-6-one
CID 65138400
2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 105354818
2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid
CID 105355154
2-cyclopropyl-4-(3-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 107771078
4-(3-hydroxybutan-2-ylsulfanyl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 107771100
2-ethyl-4-(3-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 107771121
4-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-1H-pyrimidin-6-one
CID 107771188
methyl 2-methyl-3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]propanoate
CID 113602934
3-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 113706758
3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573938
3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573939
2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573949

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-propan-2-yl-1H-pyrimidin-6-one (CID 114578909) is 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-propan-2-yl-1H-pyrimidin-6-one is CC(CO)CSc1cc(=O)[nH]c(C(C)C)n1.
What is the InChIKey of 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is NJOHQXYHKQDHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-7(2)11-12-9(15)4-10(13-11)16-6-8(3)5-14/h4,7-8,14H,5-6H2,1-3H3,(H,12,13,15).
What are the key properties of 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-propan-2-yl-1H-pyrimidin-6-one?
4-(3-hydroxy-2-methylpropyl)sulfanyl-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 242.34 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 114578909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).